bromo 3-(3-hydroxyindol-3-yl)octanoate

C16H20BrNO3 — CID 174750999

IUPACbromo 3-(3-hydroxyindol-3-yl)octanoate
SMILESCCCCCC(CC(=O)OBr)C1(O)C=Nc2ccccc21
InChIInChI=1S/C16H20BrNO3/c1-2-3-4-7-12(10-15(19)21-17)16(20)11-18-14-9-6-5-8-13(14)16/h5-6,8-9,11-12,20H,2-4,7,10H2,1H3
InChIKeyXEMGJEAEPWQEGF-UHFFFAOYSA-N
MW354.24 g/mol
LogP4.03
Rot. Bonds7

About bromo 3-(3-hydroxyindol-3-yl)octanoate

bromo 3-(3-hydroxyindol-3-yl)octanoate (PubChem CID 174750999) has the molecular formula C16H20BrNO3 and a molecular weight of 354.24 g/mol. Its IUPAC name is bromo 3-(3-hydroxyindol-3-yl)octanoate.

Molecular Properties

Compound Namebromo 3-(3-hydroxyindol-3-yl)octanoate
PubChem CID174750999
Molecular FormulaC16H20BrNO3
Molecular Weight354.24 g/mol
Exact Mass353.06
IUPAC Namebromo 3-(3-hydroxyindol-3-yl)octanoate
SMILESCCCCCC(CC(=O)OBr)C1(O)C=Nc2ccccc21
InChIInChI=1S/C16H20BrNO3/c1-2-3-4-7-12(10-15(19)21-17)16(20)11-18-14-9-6-5-8-13(14)16/h5-6,8-9,11-12,20H,2-4,7,10H2,1H3
InChIKeyXEMGJEAEPWQEGF-UHFFFAOYSA-N
XLogP4.03
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-bromo-4-chloro-3-(3-hydroxyindol-3-yl)nonanoic acid
CID 174628236
5-bromo-6-chloro-3-(3-hydroxyindol-3-yl)nonanoic acid
CID 174613929
3,3-didodecylindole
CID 174831369
methyl 3-phenylundecanoate
CID 608715
2-pentyl-1-phenylheptan-1-one
CID 67882345
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
(2-pentanoyloxyphenyl) hexanoate
CID 90024108
potassium 2-phenoxyundecanoate
CID 70350230
sodium 2-phenoxyoctadecanoate
CID 141463853
(2-octanoyloxyphenyl) 7-ethylnonanoate
CID 90024672
phenyl 3-methylundecanoate
CID 175110466
(2-nonanoyloxyphenyl) 9-ethylundecanoate
CID 90023921

Frequently Asked Questions

What is the IUPAC name of bromo 3-(3-hydroxyindol-3-yl)octanoate?
The IUPAC name of bromo 3-(3-hydroxyindol-3-yl)octanoate (CID 174750999) is bromo 3-(3-hydroxyindol-3-yl)octanoate.
What is the SMILES notation for bromo 3-(3-hydroxyindol-3-yl)octanoate?
The canonical SMILES for bromo 3-(3-hydroxyindol-3-yl)octanoate is CCCCCC(CC(=O)OBr)C1(O)C=Nc2ccccc21.
What is the InChIKey of bromo 3-(3-hydroxyindol-3-yl)octanoate?
The InChIKey is XEMGJEAEPWQEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO3/c1-2-3-4-7-12(10-15(19)21-17)16(20)11-18-14-9-6-5-8-13(14)16/h5-6,8-9,11-12,20H,2-4,7,10H2,1H3.
What are the key properties of bromo 3-(3-hydroxyindol-3-yl)octanoate?
bromo 3-(3-hydroxyindol-3-yl)octanoate has a molecular weight of 354.24 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bromo 3-(3-hydroxyindol-3-yl)octanoate is sourced from PubChem (CID 174750999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).